N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197134
• Molecular Formular: C24H19ClF3NO4
• Molecular Mass: 477.8601696
• Monoisotopic Mass: 477.09547043
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H19ClF3NO4/c1-11-13(3)32-20-10-21-17(9-16(11)20)12(2)15(23(31)33-21)5-7-22(30)29-14-4-6-19(25)18(8-14)24(26,27)28/h4,6,8-10H,5,7H2,1-3H3,(H,29,30)
• InChIKey: UCMQDWPVOVPRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164253044
• PubChem CID: 1750470

CALCULATED PROPERTIES

• Acid pKa: 13.924782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.835501
• LogD (pH = 7.4): 5.835501
• Log P: 5.8355017
• Molar Refractivity: 119.1429 cm^3
• Polarizability: 44.70915 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds